(3Z,6E)-9-[(2R)-6-Methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-3,6-dienoic acid
| Internal ID | 19b238d3-03f0-4c5a-8d81-c7a52742f64d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (3Z,6E)-9-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-3,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O4/c1-16(8-6-10-17(2)22(24)25)9-7-12-23(4)13-11-19-15-20(26-5)14-18(3)21(19)27-23/h6,9-10,14-15,17H,7-8,11-13H2,1-5H3,(H,24,25)/b10-6-,16-9+/t17?,23-/m1/s1 |
| InChI Key | OJGFGARWDJAVNO-PKBSCCEMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (3Z,6E)-9-[(2R)-6-Methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-3,6-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3z6e-9-2r-6-methoxy-28-dimethyl-34-dihydrochromen-2-yl-26-dimethylnona-36-dienoic-acid.jpg "2D Structure of (3Z,6E)-9-[(2R)-6-Methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-3,6-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.5886 | 58.86% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7130 | 71.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8565 | 85.65% |
| OATP1B3 inhibitior | + | 0.8937 | 89.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8810 | 88.10% |
| P-glycoprotein inhibitior | + | 0.8313 | 83.13% |
| P-glycoprotein substrate | - | 0.7432 | 74.32% |
| CYP3A4 substrate | + | 0.6420 | 64.20% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7969 | 79.69% |
| CYP3A4 inhibition | - | 0.7198 | 71.98% |
| CYP2C9 inhibition | - | 0.8491 | 84.91% |
| CYP2C19 inhibition | - | 0.6436 | 64.36% |
| CYP2D6 inhibition | - | 0.8763 | 87.63% |
| CYP1A2 inhibition | - | 0.5753 | 57.53% |
| CYP2C8 inhibition | - | 0.5992 | 59.92% |
| CYP inhibitory promiscuity | - | 0.7397 | 73.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7467 | 74.67% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9280 | 92.80% |
| Skin irritation | - | 0.7338 | 73.38% |
| Skin corrosion | - | 0.9723 | 97.23% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8274 | 82.74% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6299 | 62.99% |
| skin sensitisation | - | 0.8065 | 80.65% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9011 | 90.11% |
| Acute Oral Toxicity (c) | III | 0.4776 | 47.76% |
| Estrogen receptor binding | + | 0.6274 | 62.74% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6972 | 69.72% |
| Glucocorticoid receptor binding | + | 0.6818 | 68.18% |
| Aromatase binding | + | 0.5299 | 52.99% |
| PPAR gamma | + | 0.6893 | 68.93% |
| Honey bee toxicity | - | 0.8120 | 81.20% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.61% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.77% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.02% | 99.15% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.25% | 80.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.40% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.25% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.42% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.92% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.87% | 93.18% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.40% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.08% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.83% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 9907514 |
| LOTUS | LTS0175472 |
| wikiData | Q105193067 |